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Compound Detail

CHEMBL4645821

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Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCN3c2cc(F)cc(F)c2)ncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4645821
Phase Preclinical
Structure Type MOL
InChI Key AXUCGPSYXKJACT-VPTLXERWSA-N
5
Targets
9
Activities
1
Assay Types
7
PK Parameters
8
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
3.52
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26F2N8
MW 452.51
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.44

Activity Summary

IC50 9 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 8.52 8.3425 3.0 4
Neurogenic locus notch homolog protein 1
CHEMBL2146346
 IC50 8.52 8.52 3.0 1
Mus musculus
CHEMBL375
 IC50 8.52 8.52 3.0 1
Unchecked
CHEMBL612545
 IC50 8.52 8.41 3.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.16 6.16 700.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4110.0 hr.kg.ng/ml/mg Rattus norvegicus
CL 3.5 mL.min-1.kg-1 Rattus norvegicus
F 82.0 % Rattus norvegicus
Fu 0.01 - Homo sapiens
Fu 0.006 - Mus musculus
Fu 0.014 - Rattus norvegicus
T1/2 4.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 3.0 nM 8.52 Modulation of human gamma secretase expressed in HEK293 cells assessed as reduct... 32551009
Unchecked IC50 = 3.0 nM 8.52 Modulation of mouse gamma secretase in N2A cells assessed as reduction in total ... 32551009
Neurogenic locus notch homolog protein 1 IC50 = 3.0 nM 8.52 Inhibition of human Notch1 expressed in HEK293 cells coexpressing luciferase rep... 32551009
Mus musculus IC50 = 3.0 nM 8.52 In vivo modulation of gamma secretase in APP Swedish double transgenic mouse ass... 32551009
Gamma-secretase IC50 = 4.0 nM 8.4 Modulation of gamma secretase in human H4 cells overexpressing human APP695 harb... 32551009
Gamma-secretase IC50 = 4.0 nM 8.4 Modulation of human gamma secretase expressed in HEK293 cells assessed as reduct... 32551009
Unchecked IC50 = 5.0 nM 8.3 Modulation of mouse gamma secretase in N2A cells assessed as reduction in free a... 32551009
Gamma-secretase IC50 = 9.0 nM 8.05 Modulation of gamma secretase in human H4 cells overexpressing human APP695 harb... 32551009
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 700.0 nM 6.16 Inhibition of human ERG 32551009

Literature References

PubMed DOI Target Context # Activities
32551009 10.1021/acsmedchemlett.0c00109 ADMET 12
32551009 10.1021/acsmedchemlett.0c00109 Gamma-secretase 4
32551009 10.1021/acsmedchemlett.0c00109 No relevant target 3
32551009 10.1021/acsmedchemlett.0c00109 Unchecked 3
32551009 10.1021/acsmedchemlett.0c00109 Voltage-gated inwardly rectifying potassium channel KCNH2 2
32551009 10.1021/acsmedchemlett.0c00109 ATP-dependent translocase ABCB1 1
32551009 10.1021/acsmedchemlett.0c00109 Neurogenic locus notch homolog protein 1 1
32551009 10.1021/acsmedchemlett.0c00109 Mus musculus 1

Data from ChEMBL 36 via Core Engine